4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile

C22H19FN2O2 — CID 156602750

IUPAC4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=COC3(CCCN(C(=O)c4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C22H19FN2O2/c23-20-8-6-18(7-9-20)21(26)25-11-1-10-22(15-25)12-19(14-27-22)17-4-2-16(13-24)3-5-17/h2-9,14H,1,10-12,15H2
InChIKeyLNPZBUCOIGPKDQ-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.13
Rot. Bonds2

About 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile

4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile (PubChem CID 156602750) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile
PubChem CID156602750
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=COC3(CCCN(C(=O)c4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C22H19FN2O2/c23-20-8-6-18(7-9-20)21(26)25-11-1-10-22(15-25)12-19(14-27-22)17-4-2-16(13-24)3-5-17/h2-9,14H,1,10-12,15H2
InChIKeyLNPZBUCOIGPKDQ-UHFFFAOYSA-N
XLogP4.13
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile?
The IUPAC name of 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile (CID 156602750) is 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile?
The canonical SMILES for 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile is N#Cc1ccc(C2=COC3(CCCN(C(=O)c4ccc(F)cc4)C3)C2)cc1.
What is the InChIKey of 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile?
The InChIKey is LNPZBUCOIGPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c23-20-8-6-18(7-9-20)21(26)25-11-1-10-22(15-25)12-19(14-27-22)17-4-2-16(13-24)3-5-17/h2-9,14H,1,10-12,15H2.
What are the key properties of 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile?
4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile has a molecular weight of 362.40 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-fluorobenzoyl)-1-oxa-9-azaspiro[4.5]dec-2-en-3-yl]benzonitrile is sourced from PubChem (CID 156602750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).